(4E)-4-[3-(4-chlorophenyl)-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-3-phenyl-1,2-oxazol-5-one

C22H12ClN3O3S2 — CID 2816226

IUPAC(4E)-4-[3-(4-chlorophenyl)-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-3-phenyl-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccccc2)/C1=C1\SC(C(=O)c2cccs2)=NN1c1ccc(Cl)cc1
InChIInChI=1S/C22H12ClN3O3S2/c23-14-8-10-15(11-9-14)26-21(31-20(24-26)19(27)16-7-4-12-30-16)17-18(25-29-22(17)28)13-5-2-1-3-6-13/h1-12H/b21-17+
InChIKeyFZKJJCZCBBTSFV-HEHNFIMWSA-N
MW465.94 g/mol
LogP5.32
Rot. Bonds4

About (4E)-4-[3-(4-chlorophenyl)-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-3-phenyl-1,2-oxazol-5-one

(4E)-4-[3-(4-chlorophenyl)-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-3-phenyl-1,2-oxazol-5-one (PubChem CID 2816226) has the molecular formula C22H12ClN3O3S2 and a molecular weight of 465.94 g/mol. Its IUPAC name is (4E)-4-[3-(4-chlorophenyl)-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[3-(4-chlorophenyl)-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-3-phenyl-1,2-oxazol-5-one
PubChem CID2816226
Molecular FormulaC22H12ClN3O3S2
Molecular Weight465.94 g/mol
Exact Mass465.00
IUPAC Name(4E)-4-[3-(4-chlorophenyl)-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-3-phenyl-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccccc2)/C1=C1\SC(C(=O)c2cccs2)=NN1c1ccc(Cl)cc1
InChIInChI=1S/C22H12ClN3O3S2/c23-14-8-10-15(11-9-14)26-21(31-20(24-26)19(27)16-7-4-12-30-16)17-18(25-29-22(17)28)13-5-2-1-3-6-13/h1-12H/b21-17+
InChIKeyFZKJJCZCBBTSFV-HEHNFIMWSA-N
XLogP5.32
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.94
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[3-(4-chlorophenyl)-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-3-phenyl-1,2-oxazol-5-one?
The IUPAC name of (4E)-4-[3-(4-chlorophenyl)-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-3-phenyl-1,2-oxazol-5-one (CID 2816226) is (4E)-4-[3-(4-chlorophenyl)-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-3-phenyl-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-4-[3-(4-chlorophenyl)-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-3-phenyl-1,2-oxazol-5-one?
The canonical SMILES for (4E)-4-[3-(4-chlorophenyl)-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-3-phenyl-1,2-oxazol-5-one is O=C1ON=C(c2ccccc2)/C1=C1\SC(C(=O)c2cccs2)=NN1c1ccc(Cl)cc1.
What is the InChIKey of (4E)-4-[3-(4-chlorophenyl)-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-3-phenyl-1,2-oxazol-5-one?
The InChIKey is FZKJJCZCBBTSFV-HEHNFIMWSA-N. The full InChI is InChI=1S/C22H12ClN3O3S2/c23-14-8-10-15(11-9-14)26-21(31-20(24-26)19(27)16-7-4-12-30-16)17-18(25-29-22(17)28)13-5-2-1-3-6-13/h1-12H/b21-17+.
What are the key properties of (4E)-4-[3-(4-chlorophenyl)-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-3-phenyl-1,2-oxazol-5-one?
(4E)-4-[3-(4-chlorophenyl)-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-3-phenyl-1,2-oxazol-5-one has a molecular weight of 465.94 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[3-(4-chlorophenyl)-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 2816226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).